[2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone

C21H23NO2 — CID 90219522

IUPAC[2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone
SMILESC=CCNC(C)(Oc1ccccc1C(=O)c1ccccc1)C(=C)C
InChIInChI=1S/C21H23NO2/c1-5-15-22-21(4,16(2)3)24-19-14-10-9-13-18(19)20(23)17-11-7-6-8-12-17/h5-14,22H,1-2,15H2,3-4H3
InChIKeyKHXIVIOPHGAAAN-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.36
Rot. Bonds8

About [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone

[2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone (PubChem CID 90219522) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone
PubChem CID90219522
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name[2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone
SMILESC=CCNC(C)(Oc1ccccc1C(=O)c1ccccc1)C(=C)C
InChIInChI=1S/C21H23NO2/c1-5-15-22-21(4,16(2)3)24-19-14-10-9-13-18(19)20(23)17-11-7-6-8-12-17/h5-14,22H,1-2,15H2,3-4H3
InChIKeyKHXIVIOPHGAAAN-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(1,1-dihydroxyethoxy)phenyl]-phenylmethanone
CID 139905658
ethenyl 2-(2-benzoylphenoxy)acetate
CID 141075615
phenyl-[2-(propan-2-ylideneamino)oxyphenyl]methanone
CID 13127036
2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
CID 12678976
phenyl-(2-propoxyphenyl)methanone
CID 15556308
phenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]methanone
CID 67804020
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
[2-(4-tert-butylbenzoyl)phenyl] acetate
CID 24722885
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
[2-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-phenylmethanone
CID 19821213
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250

Frequently Asked Questions

What is the IUPAC name of [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone?
The IUPAC name of [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone (CID 90219522) is [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone?
The canonical SMILES for [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone is C=CCNC(C)(Oc1ccccc1C(=O)c1ccccc1)C(=C)C.
What is the InChIKey of [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone?
The InChIKey is KHXIVIOPHGAAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-5-15-22-21(4,16(2)3)24-19-14-10-9-13-18(19)20(23)17-11-7-6-8-12-17/h5-14,22H,1-2,15H2,3-4H3.
What are the key properties of [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone?
[2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone has a molecular weight of 321.42 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methyl-2-(prop-2-enylamino)but-3-en-2-yl]oxyphenyl]-phenylmethanone is sourced from PubChem (CID 90219522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).